Receptor
PDB id Resolution Class Description Source Keywords
2POC 1.8 Å EC: 2.6.1.16 THE CRYSTAL STRUCTURE OF ISOMERASE DOMAIN OF GLUCOSAMINE-6-P SYNTHASE FROM CANDIDA ALBICANS CANDIDA ALBICANS GLUCOSAMINE-6-PHOSPHATE SYNTHASE; ALDOSE/KETOSE ISOMERASE; CSTRUCTURE; ROSSMANN-LIKE FOLD; TRANSFERASE
Ref.: THE CRYSTAL AND SOLUTION STUDIES OF GLUCOSAMINE-6-P SYNTHASE FROM CANDIDA ALBICANS J.MOL.BIOL. V. 372 672 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:714;
C:714;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
BG6 A:713;
B:713;
C:713;
D:713;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
260.136 C6 H13 O9 P C([C@...
NA A:5001;
B:5002;
C:5003;
D:5004;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
UD1 A:5002;
B:5003;
C:5004;
D:5005;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
607.354 C17 H27 N3 O17 P2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2POC 1.8 Å EC: 2.6.1.16 THE CRYSTAL STRUCTURE OF ISOMERASE DOMAIN OF GLUCOSAMINE-6-P SYNTHASE FROM CANDIDA ALBICANS CANDIDA ALBICANS GLUCOSAMINE-6-PHOSPHATE SYNTHASE; ALDOSE/KETOSE ISOMERASE; CSTRUCTURE; ROSSMANN-LIKE FOLD; TRANSFERASE
Ref.: THE CRYSTAL AND SOLUTION STUDIES OF GLUCOSAMINE-6-P SYNTHASE FROM CANDIDA ALBICANS J.MOL.BIOL. V. 372 672 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2POC - BG6 C6 H13 O9 P C([C@@H]1[....
2 2PUV - M6R C6 H16 N O8 P C([C@H]([C....
3 2PUT - F6R C6 H13 O9 P C([C@H]([C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2POC - BG6 C6 H13 O9 P C([C@@H]1[....
2 2PUV - M6R C6 H16 N O8 P C([C@H]([C....
3 2PUT - F6R C6 H13 O9 P C([C@H]([C....
4 2ZJ3 - G6P C6 H13 O9 P C([C@@H]1[....
5 2ZJ4 - AGP C6 H16 N O8 P C([C@@H]([....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2POC - BG6 C6 H13 O9 P C([C@@H]1[....
2 2PUV - M6R C6 H16 N O8 P C([C@H]([C....
3 2PUT - F6R C6 H13 O9 P C([C@H]([C....
4 1MOQ Ki = 0.35 mM GLP C6 H14 N O8 P C([C@@H]1[....
5 1MOS - AGP C6 H16 N O8 P C([C@@H]([....
6 1MOR - G6P C6 H13 O9 P C([C@@H]1[....
7 4AMV - F6R C6 H13 O9 P C([C@H]([C....
8 2J6H - G6Q C6 H13 O9 P C([C@H]([C....
9 2ZJ3 - G6P C6 H13 O9 P C([C@@H]1[....
10 2ZJ4 - AGP C6 H16 N O8 P C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BG6; Similar ligands found: 61
No: Ligand ECFP6 Tc MDL keys Tc
1 M6D 1 1
2 BG6 1 1
3 G6P 1 1
4 A6P 1 1
5 BGP 1 1
6 M6P 1 1
7 RP5 0.8 0.902439
8 ABF 0.8 0.902439
9 HSX 0.8 0.902439
10 AHG 0.621622 0.795455
11 GLP 0.590909 0.829787
12 4R1 0.590909 0.829787
13 50A 0.571429 0.8
14 RF5 0.571429 0.8
15 16G 0.55102 0.75
16 4QY 0.55102 0.75
17 BMX 0.55102 0.75
18 EMZ 0.55 0.636364
19 GRF 0.547619 0.692308
20 NNG 0.530612 0.75
21 XYT 0.527273 0.906977
22 1FT 0.517857 0.847826
23 FDQ 0.511111 0.777778
24 G16 0.5 0.951219
25 PRP 0.5 0.880952
26 RI2 0.5 0.857143
27 T6P 0.470588 0.906977
28 D6G 0.468085 0.951219
29 P3M 0.466667 0.906977
30 GIV 0.461538 0.675
31 GLC 0.461538 0.675
32 ALL 0.461538 0.675
33 GXL 0.461538 0.675
34 GAL 0.461538 0.675
35 BMA 0.461538 0.675
36 BGC 0.461538 0.675
37 WOO 0.461538 0.675
38 GLA 0.461538 0.675
39 MAN 0.461538 0.675
40 LAK 0.45098 0.674419
41 GLA BGC 0.45098 0.674419
42 MAN MAN 0.45098 0.674419
43 GLC GLC 0.45098 0.674419
44 BGC GLC 0.45098 0.674419
45 MAN BMA 0.45098 0.674419
46 GAL GLC 0.45098 0.674419
47 BMA MAN 0.45098 0.674419
48 BMA GLA 0.45098 0.674419
49 GLA GLC 0.45098 0.674419
50 GLC BGC 0.45098 0.674419
51 GLA BMA 0.45098 0.674419
52 MLB 0.45098 0.674419
53 BGC GLA 0.45098 0.674419
54 GAL GAL 0.45098 0.674419
55 N 0.444444 0.777778
56 PPC 0.442308 0.822222
57 GLC GLC GLC GLC GLC BGC 0.433962 0.674419
58 GLC GLC GLC 0.433962 0.674419
59 MAN MAN MAN 0.433962 0.674419
60 BMA MAN MAN 0.433962 0.674419
61 GLC GLC GLC GLC BGC 0.433962 0.674419
Ligand no: 2; Ligand: UD1; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 UD2 1 1
2 UD1 1 1
3 UDZ 0.8 0.893333
4 HP7 0.793814 0.985294
5 EPZ 0.75 0.985507
6 EPU 0.742857 0.971429
7 EEB 0.742857 0.971429
8 F5P 0.742574 0.957143
9 UD4 0.742574 0.957143
10 F5G 0.742574 0.971014
11 UFM 0.73913 0.985294
12 GUD 0.73913 0.985294
13 UPG 0.73913 0.985294
14 GDU 0.73913 0.985294
15 UD7 0.722772 0.971014
16 MJZ 0.715686 0.957143
17 U2F 0.697917 0.930556
18 UPF 0.697917 0.930556
19 UMA 0.690265 0.985507
20 UDM 0.683168 0.957143
21 UFG 0.663265 0.930556
22 12V 0.660377 0.943662
23 HWU 0.660377 0.943662
24 U22 0.655462 0.85
25 U20 0.655462 0.871795
26 U21 0.655462 0.871795
27 UGB 0.65 0.970588
28 UGA 0.65 0.970588
29 USQ 0.633663 0.835443
30 UDX 0.63 0.956522
31 UAD 0.63 0.956522
32 UDP 0.622222 0.927536
33 UTP 0.619565 0.927536
34 UAG 0.617188 0.931507
35 660 0.6 0.942857
36 URM 0.6 0.942857
37 G3N 0.596154 0.929577
38 UPU 0.587629 0.955882
39 4RA 0.584615 0.87013
40 UNP 0.583333 0.901408
41 3UC 0.575472 0.930556
42 UML 0.564286 0.871795
43 IUG 0.561404 0.825
44 U5P 0.555556 0.913043
45 U 0.555556 0.913043
46 UD0 0.552239 0.858974
47 UPP 0.543689 0.928571
48 UDH 0.543689 0.855263
49 2KH 0.530612 0.901408
50 44P 0.521277 0.888889
51 C5G 0.518519 0.930556
52 UDP UDP 0.505155 0.898551
53 Y6W 0.504673 0.90411
54 2QR 0.485075 0.860759
55 2GW 0.482759 0.943662
56 URI 0.477273 0.852941
57 UP5 0.47541 0.844156
58 PMP UD1 0.467626 0.848101
59 1GW 0.467213 0.905405
60 CJB 0.461538 0.838235
61 UAG API 0.457516 0.87013
62 4TC 0.456 0.822785
63 CSV 0.452991 0.866667
64 CSQ 0.452991 0.866667
65 U3P 0.447917 0.898551
66 UA3 0.447917 0.898551
67 U U 0.446429 0.914286
68 NG1 0.444444 0.753623
69 GN1 0.444444 0.753623
70 C30 0.433628 0.696203
71 PUP 0.429825 0.875
72 CXY 0.422414 0.90411
73 A U 0.418605 0.820513
74 U2P 0.418367 0.913043
75 UMA FGA LYS DAL DAL 0.414634 0.8375
76 U1S 0.409091 0.789474
77 FN5 0.40458 0.883117
78 DAU 0.403361 0.905405
79 G U 0.401515 0.780488
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2POC; Ligand: UD1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2poc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2POC; Ligand: BG6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2poc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2POC; Ligand: BG6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2poc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2POC; Ligand: BG6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2poc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2POC; Ligand: UD1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2poc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2POC; Ligand: UD1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2poc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2POC; Ligand: BG6; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2poc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2POC; Ligand: UD1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2poc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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